! Pwscf input file created with ciftopw.py ! Compound: Sb2Te3 &control calculation = 'bands' prefix = 'Sb2Te3' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 14.0843062225585847 celldm(2) = 1.0000000000000000 celldm(3) = 1.1774320588097127 celldm(4) = 0.0405523808730816 celldm(5) = 0.0405523808730816 celldm(6) = 0.8504353235045689 nat = 10 ntyp = 2 ecutwfc = 32.00000000 ecutrho = 242.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Sb 121.7600 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF Te 127.6000 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 315 0.00000000 0.00000000 0.00000000 1.0 0.02272727 0.02272727 -0.00000000 1.0 0.04545455 0.04545455 -0.00000000 1.0 0.06818182 0.06818182 0.00000000 1.0 0.09090909 0.09090909 -0.00000000 1.0 0.11363636 0.11363636 -0.00000000 1.0 0.13636364 0.13636364 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